(3-methylcyclohexyl) 4-methylpentanoate

C13H24O2 — CID 123314054

IUPAC(3-methylcyclohexyl) 4-methylpentanoate
SMILESCC(C)CCC(=O)OC1CCCC(C)C1
InChIInChI=1S/C13H24O2/c1-10(2)7-8-13(14)15-12-6-4-5-11(3)9-12/h10-12H,4-9H2,1-3H3
InChIKeyKQIWODPQYWEZPJ-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.54
Rot. Bonds4

About (3-methylcyclohexyl) 4-methylpentanoate

(3-methylcyclohexyl) 4-methylpentanoate (PubChem CID 123314054) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (3-methylcyclohexyl) 4-methylpentanoate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 4-methylpentanoate
PubChem CID123314054
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(3-methylcyclohexyl) 4-methylpentanoate
SMILESCC(C)CCC(=O)OC1CCCC(C)C1
InChIInChI=1S/C13H24O2/c1-10(2)7-8-13(14)15-12-6-4-5-11(3)9-12/h10-12H,4-9H2,1-3H3
InChIKeyKQIWODPQYWEZPJ-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 4-methylpentanoate?
The IUPAC name of (3-methylcyclohexyl) 4-methylpentanoate (CID 123314054) is (3-methylcyclohexyl) 4-methylpentanoate.
What is the SMILES notation for (3-methylcyclohexyl) 4-methylpentanoate?
The canonical SMILES for (3-methylcyclohexyl) 4-methylpentanoate is CC(C)CCC(=O)OC1CCCC(C)C1.
What is the InChIKey of (3-methylcyclohexyl) 4-methylpentanoate?
The InChIKey is KQIWODPQYWEZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-10(2)7-8-13(14)15-12-6-4-5-11(3)9-12/h10-12H,4-9H2,1-3H3.
What are the key properties of (3-methylcyclohexyl) 4-methylpentanoate?
(3-methylcyclohexyl) 4-methylpentanoate has a molecular weight of 212.33 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 4-methylpentanoate is sourced from PubChem (CID 123314054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).